(1S,5R)-7-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

C18H21FN6O3 — CID 157019764

IUPAC(1S,5R)-7-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESO=C1N[C@@H]2COC[C@H]1CN(C(=O)CCCn1nnc(-c3ccc(F)cc3)n1)C2
InChIInChI=1S/C18H21FN6O3/c19-14-5-3-12(4-6-14)17-21-23-25(22-17)7-1-2-16(26)24-8-13-10-28-11-15(9-24)20-18(13)27/h3-6,13,15H,1-2,7-11H2,(H,20,27)/t13-,15+/m1/s1
InChIKeyDFQNICBNSCHIFN-HIFRSBDPSA-N
MW388.40 g/mol
LogP0.23
Rot. Bonds5

About (1S,5R)-7-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

(1S,5R)-7-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 157019764) has the molecular formula C18H21FN6O3 and a molecular weight of 388.40 g/mol. Its IUPAC name is (1S,5R)-7-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-7-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID157019764
Molecular FormulaC18H21FN6O3
Molecular Weight388.40 g/mol
Exact Mass388.17
IUPAC Name(1S,5R)-7-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESO=C1N[C@@H]2COC[C@H]1CN(C(=O)CCCn1nnc(-c3ccc(F)cc3)n1)C2
InChIInChI=1S/C18H21FN6O3/c19-14-5-3-12(4-6-14)17-21-23-25(22-17)7-1-2-16(26)24-8-13-10-28-11-15(9-24)20-18(13)27/h3-6,13,15H,1-2,7-11H2,(H,20,27)/t13-,15+/m1/s1
InChIKeyDFQNICBNSCHIFN-HIFRSBDPSA-N
XLogP0.23
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

4-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]butan-1-one
CID 157019997
4-fluoro-N-[3-oxo-3-[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propyl]benzamide
CID 155919214
1-[(3S,4R)-3-amino-4-propylpyrrolidin-1-yl]-4-[5-(4-fluorophenyl)tetrazol-2-yl]butan-1-one
CID 133125539
4-[5-(4-fluorophenyl)tetrazol-2-yl]butanamide
CID 552573
4-(5-phenyltetrazol-2-yl)-1-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]butan-1-one
CID 154800378
4-oxo-4-[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-N-phenylbutanamide
CID 157020340
1-[4-(5-phenyltetrazol-2-yl)butanoyl]piperidine-3-carboxylic acid
CID 119167482
(1S,5R)-7-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135112786
(1S,5R)-7-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155496219
9-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-2-phenyl-1,5,9-triazacyclotridecan-4-one
CID 163319419
(3R)-1-[4-(5-phenyltetrazol-2-yl)butanoyl]piperidine-3-carboxamide
CID 95280291
(1S,5R)-7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135104810

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-7-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (CID 157019764) is (1S,5R)-7-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-7-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-7-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is O=C1N[C@@H]2COC[C@H]1CN(C(=O)CCCn1nnc(-c3ccc(F)cc3)n1)C2.
What is the InChIKey of (1S,5R)-7-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is DFQNICBNSCHIFN-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H21FN6O3/c19-14-5-3-12(4-6-14)17-21-23-25(22-17)7-1-2-16(26)24-8-13-10-28-11-15(9-24)20-18(13)27/h3-6,13,15H,1-2,7-11H2,(H,20,27)/t13-,15+/m1/s1.
What are the key properties of (1S,5R)-7-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-7-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 388.40 g/mol, XLogP of 0.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 157019764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).